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alanine, N-(3-cyano-4,5,6,7-tetrahydrobenzo[b]thien-2-yl)-3,3,3-trifluoro-2-[[3-(trifluoromethyl)benzoyl]amino]-, ethyl ester

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alanine, N-(3-cyano-4,5,6,7-tetrahydrobenzo[b]thien-2-yl)-3,3,3-trifluoro-2-[[3-(trifluoromethyl)benzoyl]amino]-, ethyl ester
SpectraBase Compound ID DFmi7JLsvpL
InChI InChI=1S/C22H19F6N3O3S/c1-2-34-19(33)20(22(26,27)28,30-17(32)12-6-5-7-13(10-12)21(23,24)25)31-18-15(11-29)14-8-3-4-9-16(14)35-18/h5-7,10,31H,2-4,8-9H2,1H3,(H,30,32)
InChIKey LZGUYJSAYHORJW-UHFFFAOYSA-N
Mol Weight 519.46 g/mol
Molecular Formula C22H19F6N3O3S
Exact Mass 519.105132 g/mol

1H Nuclear Magnetic Resonance (NMR) Spectrum

1H Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID 34NicB3oZCZ
Name alanine, N-(3-cyano-4,5,6,7-tetrahydrobenzo[b]thien-2-yl)-3,3,3-trifluoro-2-[[3-(trifluoromethyl)benzoyl]amino]-, ethyl ester
Copyright Copyright © 2022-2024 Chemical Block, Russia, Leninsky Prospect 47 - Database Compilation Copyright © 2022-2024 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 519.105131633 u
Formula C22H19F6N3O3S
InChI InChI=1S/C22H19F6N3O3S/c1-2-34-19(33)20(22(26,27)28,30-17(32)12-6-5-7-13(10-12)21(23,24)25)31-18-15(11-29)14-8-3-4-9-16(14)35-18/h5-7,10,31H,2-4,8-9H2,1H3,(H,30,32)
InChIKey LZGUYJSAYHORJW-UHFFFAOYSA-N
Molecular Weight 519.462 g/mol
NMR Offset 17.0068
NMR Spectrometer Frequency 500.134
Observed nucleus 1H
Sample State Soluted
Sample_ID 1H_CB_2017_5487
Solvent DMSO-d6
Source Vendor ID: NMR/9290891; Lab Info: AU; Lab Number: AU-EC00503